Should `ElecState::print_etot` function called only after SCF converge ?

[QuantumMisaka]

Describe the bug

As the screenshot, this function will be called not only in SCF convergence but also after number of SCF steps reach 100

print criterion:

Expected behavior

This information should only be called after SCF converge

To Reproduce

perform SCF calculation which can last more than 100 steps

Environment

ABACUS 3.8.1 (newest now)
intel toolchain

Additional Context

No response

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[QuantumMisaka]

ElecState::print_etot is defined in source/module_elecstate/elecstate_print.cpp, and the definition of printe is noted as

/// @param printe: print energy every 'printe' electron iteration.

and this print_etot is called by source/module_esolver/esolver_ks.cpp by using PARAM.inp.printe as printe input, and then we can find printe in documentation in https://abacus.deepmodeling.com/en/latest/advanced/input_files/input-main.html#printe

printe
Type: Integer
Description: Print out energy for each band for every printe step
Default: 100

Is this printe needed for any application ?

[QuantumMisaka]

@mohanchen @Qianruipku Any comments ?

[WHUweiqingzhou]

@QuantumMisaka it is an expected behavior. What is your prefer?

[QuantumMisaka]

@QuantumMisaka it is an expected behavior. What is your prefer?

@WHUweiqingzhou
I'm curious about where we can use this parameter printe，for commom user this print-out should be only output after SCF convergence. My suggestion is to set default printe equal to scf_nmax